ID: ALA3229632

Max Phase: Preclinical

Molecular Formula: C45H69N11O12S2

Molecular Weight: 1020.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CC(C)(C)SSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O

Standard InChI:  InChI=1S/C45H69N11O12S2/c1-7-24(4)37-43(67)51-27(14-15-33(46)58)39(63)52-30(19-34(47)59)40(64)54-31(44(68)56-16-8-9-32(56)42(66)53-28(17-23(2)3)38(62)49-21-35(48)60)22-69-70-45(5,6)20-36(61)50-29(41(65)55-37)18-25-10-12-26(57)13-11-25/h10-13,23-24,27-32,37,57H,7-9,14-22H2,1-6H3,(H2,46,58)(H2,47,59)(H2,48,60)(H,49,62)(H,50,61)(H,51,67)(H,52,63)(H,53,66)(H,54,64)(H,55,65)/t24-,27-,28-,29-,30-,31-,32-,37-/m0/s1

Standard InChI Key:  IZIWNJRAVSDMFB-VNHOCEMUSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1020.25

Molecular Weight (Monoisotopic): 1019.4569

AlogP:

#Rotatable Bonds:

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Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

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QED Weighted:

Np Likeness Score:

References

1. Lowbridge J, Manning M, Seto J, Haldar J, Sawyer WH..  (1979)  Synthetic antagonists of in vivo responses by the rat uterus to oxytocin.,  22  (5): [PMID:458806] [10.1021/jm00191a019]

2. Hruby VJ, Deb KK, Yamamoto DM, Hadley ME, Chan WY..  (1979)  [1-Penicillamine,2-leucine]oxytocin. Synthesis and pharmacological and conformational studies of a potent peptide hormone inhibitor.,  22  (1): [PMID:423185] [10.1021/jm00187a002]

3. Manning M, Lowbridge J, Seto J, Haldar J, Sawyer WH..  (1978)  [1-Deaminopenicillamine,4-threonine]oxytocin, a potent inhibitor of oxytocin.,  21  (2): [PMID:621712] [10.1021/jm00200a007]

4. Bankowski K, Manning M, Haldar J, Sawyer WH..  (1978)  Design of potent antagonists of the vasopressor response to arginine-vasopressin.,  21  (9): [PMID:722751] [10.1021/jm00207a002]

Source

Source(1):

• Scientific Literature